The Halogen Bonding Proclivity of the sp³ Sulfur Atom as a Halogen Bond Acceptor in Cocrystals of Tetrahydro-4H-thiopyran-4-one and Its Derivatives

Crystal Growth & Design, Год журнала: 2022, Номер 22(10), С. 5796 - 5801

Опубликована: Сен. 13, 2022

In this work, we present a systematic study of the capability sp3 hybridized sulfur atom for halogen bonding both in small building block, tetrahydro-4H-thiopyran-4-one, and two larger ones derived from it, Schiff bases with morpholine fragment on other end molecule. These three blocks were cocrystallized six perhalogenated aromates: 1,4-diiodotetrafluorobenzene, 1,3,5-triiodotrifluorobenzene, 1,3-diiodotetrafluorobenzene, 1,2-diiodotetrafluorobenzene, iodopentafluorobenzene, 1,4-dibromotetrafluorobenzene. Out 18 combinations, only 7 (39%) yielded cocrystals, although high occurrence targeted I···S motif all cocrystals (71%), imine I···Omorpholine (100%) as well as, surprisingly, I···Nimine (100%). The bonds presented work feature lower relative shortening values than those types atoms; however, could potentially be more specific an acceptor bonding.

Язык: Английский

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Polyethylene oxide mixtures with thymol: Unusual thermal behavior and morphology due to a crystallizable hydrogen-bonded complex

Polymer, Год журнала: 2024, Номер 298, С. 126896 - 126896

Опубликована: Март 9, 2024

Язык: Английский

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Energy partitioning of pharmaceutical co-crystal structures

CrystEngComm, Год журнала: 2023, Номер 25(7), С. 1101 - 1115

Опубликована: Янв. 1, 2023

Energy partitioning of pharmaceutical cocrystals by molecule-pair interaction and ONIOM energies identifies the driving force their formation, leading to in silico conformational sampling for predicting API-cocrystal combinations experiment.

Язык: Английский

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Absolute Configuration Determination of Chiral API Molecules by MicroED Analysis of Cocrystal Powders Formed Based on Cocrystal Propensity Prediction Calculations**

Chemistry - A European Journal, Год журнала: 2023, Номер 29(14)

Опубликована: Фев. 6, 2023

Establishing the absolute configuration of chiral active pharmaceutical ingredients (APIs) is great importance. Single crystal X-ray diffraction (scXRD) has traditionally been method choice for such analysis, but scXRD requires growth large crystals, which can be challenging. Here, we present a determining that does not rely on crystals. By examining microcrystals formed with probes (small compounds as amino acids), unambiguously determined by microcrystal electron (MicroED). Our streamlined employs three steps: (1) virtual screening to identify promising probes, (2) experimental cocrystal and (3) structure determination MicroED assignment. We successfully applied this analyze two API molecules currently market was used determine configuration.

Язык: Английский

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Sublimation thermodynamics of antifungal drugs: Tioconazole, miconazole and climbazole

Fluid Phase Equilibria, Год журнала: 2021, Номер 544-545, С. 113098 - 113098

Опубликована: Июнь 6, 2021

Язык: Английский

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